ethyl 3-{[2-(cyclohexylmethyl)morpholine-4-carbonyl]amino}propanoate

• ChemBase ID: 736886
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(OCC1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O4/c1-2-22-16(20)8-9-18-17(21)19-10-11-23-15(13-19)12-14-6-4-3-5-7-14/h14-15H,2-13H2,1H3,(H,18,21)
• InChIKey: OVYHOMXSMRMAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(cyclohexylmethyl)morpholine-4-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[2-(cyclohexylmethyl)morpholine-4-carbonylamino]propanoate
• Synonyms: ethyl N-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8470571
• LogD (pH = 7.4): 1.8470572
• Log P: 1.8470572
• Molar Refractivity: 87.3021 cm^3
• Polarizability: 34.422092 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -4.91
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5